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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:33:52 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029968

Secondary Accession Numbers

HMDB29968

Metabolite Identification

Common Name

Ethyl beta-D-glucopyranoside

Description

Ethyl beta-D-glucopyranoside, also known as ethyl glucoside or 1-O-ethyl-β-D-glucopyranoside, belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review a significant number of articles have been published on Ethyl beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0029968
     RDKit          3D
Ethyl beta-D-glucopyranoside
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.2305    0.9965   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.3491    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.4462    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -0.3444    0.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1941    0.7741    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    0.9561   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5861    2.2636    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    2.5589   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.1754    0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1834   -0.0482   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.5095   -0.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0014   -2.4584    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -1.6205    0.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6920   -2.5141   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    1.7360    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.9456   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    1.2976   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -1.1659   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.4754    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.2063   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    0.9685   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    3.1024    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    2.1865    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    3.5405   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.0790    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.5112    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.8135   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.1032    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.0861    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -3.4198   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  6
  6 21  1  6
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  1
 14 30  1  0
M  END


  Mrv1652304171923032D          

 14 14  0  0  0  0            999 V2000
 9969.2599 9968.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.4022 9968.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.2600 9967.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.8317 9966.4972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.4025 9967.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9968.5457 9968.5595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9968.5457 9967.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9967.8312 9967.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9967.1169 9967.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9967.1168 9968.5595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9967.8312 9968.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9969.2598 9969.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.9745 9970.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.6887 9968.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 11  1  0  0  0  0
  6  1  1  1  0  0  0
 10  2  1  1  0  0  0
  9  5  1  6  0  0  0
  8  4  1  1  0  0  0
  7  3  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029968

> <DATABASE_NAME>
hmdb

> <SMILES>
CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
WYUFTYLVLQZQNH-JAJWTYFOSA-N

> <FORMULA>
C8H16O6

> <MOLECULAR_WEIGHT>
208.21

> <EXACT_MASS>
208.094688235

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.857190167039036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9326047596666664

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200261997443143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.211001072696597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834093135563

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
45.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029968
     RDKit          3D
Ethyl beta-D-glucopyranoside
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.2305    0.9965   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.3491    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.4462    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -0.3444    0.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1941    0.7741    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    0.9561   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5861    2.2636    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    2.5589   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.1754    0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1834   -0.0482   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.5095   -0.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0014   -2.4584    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -1.6205    0.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6920   -2.5141   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    1.7360    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.9456   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    1.2976   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -1.1659   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.4754    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.2063   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    0.9685   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    3.1024    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    2.1865    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    3.5405   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.0790    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.5112    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.8135   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.1032    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.0861    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -3.4198   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  6
  6 21  1  6
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  1
 14 30  1  0
M  END

HEADER    PROTEIN                                 17-APR-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-19         0                                  
HETATM    1  O   UNK     0    8609.2858608.748   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8603.9518608.749   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8609.2858605.668   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8606.6198604.128   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8603.9518605.668   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8607.9528607.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8607.9528606.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8606.6188605.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8605.2858606.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8605.2858607.978   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8606.6188608.748   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8609.2858610.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8610.6198611.058   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8602.6198607.981   0.000  0.00  0.00           O+0
CONECT    1    6   12                                                       
CONECT    2   10   14                                                       
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    9                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8    3                                                  
CONECT    8    7    9    4                                                  
CONECT    9    8   10    5                                                  
CONECT   10    9   11    2                                                  
CONECT   11    6   10                                                       
CONECT   12    1   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0029968
HETATM    1  C1  UNL     1       3.231   0.996  -0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.196  -0.349   0.181  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.010  -0.446   0.876  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.890  -0.344   0.045  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.194   0.774   0.455  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.001   0.956  -0.237  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.586   2.264   0.273  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.801   2.559  -0.353  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.925  -0.175   0.200  1.00  0.00           C  
HETATM   10  O4  UNL     1      -3.183  -0.048  -0.350  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.330  -1.510  -0.116  1.00  0.00           C  
HETATM   12  O5  UNL     1      -2.001  -2.458   0.689  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.129  -1.620   0.143  1.00  0.00           C  
HETATM   14  O6  UNL     1       0.692  -2.514  -0.797  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.650   1.736   0.085  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.816   0.946  -1.533  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.317   1.298  -0.530  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.181  -1.166  -0.592  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.021  -0.475   0.896  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.219  -0.206  -1.001  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.857   0.968  -1.329  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.898   3.102   0.035  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.682   2.186   1.372  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.954   3.540  -0.178  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.010  -0.079   1.320  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.834  -0.511   0.246  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.593  -1.813  -1.172  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.948  -2.103   1.605  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.292  -2.086   1.127  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.765  -3.420  -0.456  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5   13   20
CONECT    5    6
CONECT    6    7    9   21
CONECT    7    8   22   23
CONECT    8   24
CONECT    9   10   11   25
CONECT   10   26
CONECT   11   12   13   27
CONECT   12   28
CONECT   13   14   29
CONECT   14   30
END

HMDB0029968
     RDKit          3D
Ethyl beta-D-glucopyranoside
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.2305    0.9965   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.3491    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.4462    0.8761 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   -0.3444    0.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1941    0.7741    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0005    0.9561   -0.2370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5861    2.2636    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    2.5589   -0.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9246   -0.1754    0.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1834   -0.0482   -0.3503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -1.5095   -0.1162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0014   -2.4584    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -1.6205    0.1427 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6920   -2.5141   -0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    1.7360    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.9456   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    1.2976   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -1.1659   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -0.4754    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -0.2063   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569    0.9685   -1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    3.1024    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    2.1865    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    3.5405   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -0.0790    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8337   -0.5112    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5931   -1.8135   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.1032    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.0861    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -3.4198   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13  4  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  6
  6 21  1  6
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 11 27  1  6
 12 28  1  0
 13 29  1  1
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl β-D-glucopyranoside	Generator
Ethyl glucoside	HMDB
Ethyl glucoside, (beta-D)-isomer	HMDB
Ethyl glucoside, (D)-isomer	HMDB
1-O-Ethyl-β-D-glucopyranoside	HMDB
1-O-Ethyl-beta-D-glucopyranoside	HMDB
Ethyl D-glucopyranoside	HMDB
Ethyl D-glucoside	HMDB
Ethyl beta-D-glucopyranoside	HMDB

Chemical Formula

C₈H₁₆O₆

Average Molecular Weight

208.21

Monoisotopic Molecular Weight

208.094688235

IUPAC Name

(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

3198-49-0

SMILES

CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1

InChI Key

WYUFTYLVLQZQNH-JAJWTYFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 28157703)

Cellular substructure

Extracellular (HMDB: HMDB0029968)
Cytoplasm (HMDB: HMDB0029968)

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	98 - 100 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	590 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.9	ChemAxon
logS	0.45	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.42 m³·mol⁻¹	ChemAxon
Polarizability	19.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.111	30932474
DeepCCS	[M-H]-	146.715	30932474
DeepCCS	[M-2H]-	181.211	30932474
DeepCCS	[M+Na]+	155.714	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	152.2	32859911
AllCCS	[M+Na]+	153.2	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl beta-D-glucopyranoside	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3275.9	Standard polar	33892256
Ethyl beta-D-glucopyranoside	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1873.4	Standard non polar	33892256
Ethyl beta-D-glucopyranoside	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1726.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl beta-D-glucopyranoside,1TMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1685.6	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,1TMS,isomer #2	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1646.2	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,1TMS,isomer #3	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1636.8	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,1TMS,isomer #4	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1626.7	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	1720.5	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TMS,isomer #2	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	1729.4	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TMS,isomer #3	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	1706.7	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TMS,isomer #4	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1724.4	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TMS,isomer #5	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1727.9	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TMS,isomer #6	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1717.5	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	1806.8	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TMS,isomer #2	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	1829.9	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TMS,isomer #3	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1800.5	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TMS,isomer #4	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1773.3	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,4TMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	1874.0	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,1TBDMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	1947.2	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,1TBDMS,isomer #2	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	1929.3	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,1TBDMS,isomer #3	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	1905.1	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,1TBDMS,isomer #4	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	1902.7	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TBDMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	2198.9	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TBDMS,isomer #2	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2199.3	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TBDMS,isomer #3	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2194.6	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TBDMS,isomer #4	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2193.8	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TBDMS,isomer #5	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2199.5	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,2TBDMS,isomer #6	CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2198.5	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TBDMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	2444.2	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TBDMS,isomer #2	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	2478.2	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TBDMS,isomer #3	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2459.2	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,3TBDMS,isomer #4	CCO[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2442.4	Semi standard non polar	33892256
Ethyl beta-D-glucopyranoside,4TBDMS,isomer #1	CCO[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	2712.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0a4i-0190000000-df1462c4cfdb5f51f0e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 20V, Negative-QTOF	splash10-0a4r-9220000000-bea4beda488b56d750b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0a4i-9000000000-de838b75a94c4a894910	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0a4i-0490000000-4936d8f262060df49022	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0bta-9720000000-8481812df077d7c9d693	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl beta-D-glucopyranoside 40V, Positive-QTOF	splash10-03di-9000000000-ac66b2fcf0db01d33eb0	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001255

KNApSAcK ID

C00037124

Chemspider ID

108559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121667

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Ethyl beta-D-glucopyranoside (HMDB0029968)

MOL for HMDB0029968 (Ethyl beta-D-glucopyranoside)

3D MOL for HMDB0029968 (Ethyl beta-D-glucopyranoside)

3D SDF for HMDB0029968 (Ethyl beta-D-glucopyranoside)

3D-SDF for HMDB0029968 (Ethyl beta-D-glucopyranoside)

PDB for HMDB0029968 (Ethyl beta-D-glucopyranoside)

3D PDB for HMDB0029968 (Ethyl beta-D-glucopyranoside)

SMILES for HMDB0029968 (Ethyl beta-D-glucopyranoside)

INCHI for HMDB0029968 (Ethyl beta-D-glucopyranoside)

Structure for HMDB0029968 (Ethyl beta-D-glucopyranoside)

3D Structure for HMDB0029968 (Ethyl beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra